GENERAL INFO

Title: 000094945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -701.824419259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9594 0.3140 -0.0317 7.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2413 -76.4676 -80.9092 -5.7848 -0.1266 0.0683

JOB |

Energies

Energy Value Units
SCF Done: -701.824417029 Eh
Zero-point correction 0.147037 Eh
Thermal correction to Energy 0.158802 Eh
Thermal correction to Enthalpy 0.159746 Eh
Thermal correction to Gibbs Free Energy 0.107286 Eh
Sum of electronic and zero-point Energies -701.677380 Eh
Sum of electronic and thermal Energies -701.665615 Eh
Sum of electronic and thermal Enthalpies -701.664671 Eh
Sum of electronic and thermal Free Energies -701.717131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9546 0.4188 0.0159 7.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5405 -76.6011 -80.9107 5.9026 -0.0496 -0.0244

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